Sparkle/PM6 Parameters for all Lanthanide Trications from La(III) to Lu(III)
Ricardo O. Freire and Alfredo M. Simas
Journal of Chemical Theory and Computation, 2010, 6 (7), pp 2019-2023
Supplementary information available.
Example:
bis(1,3-Diphenyl-1,3-propanedionato-O,O')-(hydrogen tris[3-(2-pyridyl)-pyrazol-1-yl]borate)-terbium(iii), CCDC: DIFHEF
MOPAC2009 input and output files: Tb_(DIFHEF).mop Tb_(DIFHEF).arc
